Materials Data on Na4Cu2S3 by Materials Project

Abstract

Na4Cu2S3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. All Na–S bond lengths are 2.74 Å. In the second Na1+ site, Na1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. All Na–S bond lengths are 2.88 Å. In the third Na1+ site, Na1+ is bonded to four S2- atoms to form a mixture of distorted corner and edge-sharing NaS4 tetrahedra. There are two shorter (2.87 Å) and two longer (2.89 Å) Na–S bond lengths. In the fourth Na1+ site, Na1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. There are two shorter (2.81 Å) and two longer (2.85 Å) Na–S bond lengths. In the fifth Na1+ site, Na1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. There are two shorter (2.85 Å) and two longer (2.87 Å) Na–S bond lengths. In the sixth Na1+ site, Na1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.76–2.84 Å. In the seventh Na1+ site, Na1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.79–2.84 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.15 Å) and one longer (2.16 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+ and two Cu1+ atoms to form SNa4Cu2 octahedra that share corners with four equivalent SNa4Cu2 octahedra, corners with three equivalent SNa6Cu pentagonal bipyramids, and an edgeedge with one SNa6Cu pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 59–68°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom. In the third S2- site, S2- is bonded to six Na1+ and one Cu1+ atom to form distorted SNa6Cu pentagonal bipyramids that share corners with three equivalent SNa4Cu2 octahedra, a cornercorner with one SNa6Cu pentagonal bipyramid, an edgeedge with one SNa4Cu2 octahedra, and edges with three equivalent SNa6Cu pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–64°.